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IXM

IXM
Name:	(Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME
Formula:	C16 H11 N3 O2
SMILES:	O=C2C(c1ccccc1N2)=C4C(=NO)c3ccccc3N4
InChi:	InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+
Synonyms:	INDIRUBIN-3'-MONOXIME
Definition date:	2003-08-06
Last modified:	2021-03-01
Identifier:	(2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime

780

780
Name:	3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
Formula:	C20 H16 N4 O
SMILES:	[O-]c4c(c1ccccc1)cccc4c3nc2cc(ccc2n3)C(=[NH2+])N
InChi:	InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)
Synonyms:	CRA_7806
Definition date:	2003-03-14
Last modified:	2021-03-01
Identifier:	3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}biphenyl-2-olate

785

785
Name:	2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE
Formula:	C15 H11 F3 N4 O2
SMILES:	FC(F)(F)Oc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3
InChi:	InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
Synonyms:	CRA_9785
Definition date:	2003-03-14
Last modified:	2021-03-01
Identifier:	2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-(trifluoromethoxy)phenolate

78N

78N
Name:	(2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
Formula:	C18 H34 O4
SMILES:	O=C(OCC(O)CO)CCCCCC=C/CCCCCCC
InChi:	InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m1/s1
Synonyms:	7.8 MONOACYLGLYCEROL (2R)
Definition date:	2012-01-19
Last modified:	2021-03-01
Release date:	2013-02-01
Identifier:	(2R)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate

78P

78P
Name:	(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium
Formula:	C13 H16 N4 O
SMILES:	O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
InChi:	InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
Synonyms:	Veliparib
Definition date:	2007-10-09
Last modified:	2021-03-01
Identifier:	2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide

791

791
Name:	2-PHENYLMALONIC ACID
Formula:	C9 H8 O4
SMILES:	O=C(O)C(C(=O)O)c1ccccc1
InChi:	InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
Synonyms:	RU78191
Definition date:	2003-06-20
Last modified:	2021-03-01
Identifier:	phenylpropanedioic acid

799

799
Name:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide
Formula:	C24 H28 N8 O2
SMILES:	C(N)(C(C)(C)n5cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C(C)C)cn5)=O
InChi:	InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
Synonyms:	taselisib
Definition date:	2016-09-13
Last modified:	2021-03-01
Release date:	2017-01-11
Identifier:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide

79A

79A
Name:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Formula:	C17 H12 F3 N O4 S
SMILES:	N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O
InChi:	InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
Synonyms:	PT2385
Definition date:	2016-09-14
Last modified:	2021-03-01
Release date:	2016-09-21
Identifier:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

7AN

7AN
Name:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide
Formula:	C12 H14 N2 O
SMILES:	CC(=O)NCCc1c[nH]c2ccccc12
InChi:	InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
Synonyms:	N-acetyltryptamine
Definition date:	2016-06-24
Last modified:	2021-03-01
Release date:	2017-07-05
Identifier:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide

7AP

7AP
Name:	(1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL
Formula:	C9 H12 N6 O2
SMILES:	n1c2c(ncc1C(O)C(O)C)nc(nc2N)N
InChi:	InChI=1S/C9H12N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15)/t3-,6+/m0/s1
Synonyms:	4-AMINOBIOPTERIN
Definition date:	2006-03-07
Last modified:	2021-03-01
Identifier:	(1S,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol

7AX

7AX
Name:	7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile
Formula:	C23 H17 N3 O4
SMILES:	c2c1ccc(cc1cc(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)C#N
InChi:	InChI=1S/C23H17N3O4/c24-15-16-5-6-17-7-8-19(14-18(17)13-16)30-21-4-2-1-3-20(21)29-12-11-26-10-9-22(27)25-23(26)28/h1-10,13-14H,11-12H2,(H,25,27,28)
Synonyms:	JLJ649
Definition date:	2016-09-26
Last modified:	2021-03-01
Release date:	2017-01-11
Identifier:	7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile

J2A

J2A
Name:	(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
Formula:	C20 H24 N10 O11 P2 S2
SMILES:	C54C(COP(OC1C(O)C(OC1n3c2c(C(N=C(N2)N)=O)nc3)COP(O4)(=O)S)(=O)S)OC(C5O)n6c7c(nc6)c(ncn7)N
InChi:	InChI=1S/C20H24N10O11P2S2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(39-18)2-37-43(35,45)41-13-10(31)6(1-36-42(34,44)40-12)38-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-,42+,43-/m1/s1
Synonyms:	nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP
Definition date:	2018-08-03
Last modified:	2021-03-01
Release date:	2019-02-06
Identifier:	(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione

7BD

7BD
Name:	3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid
Formula:	C16 H13 N O3
SMILES:	O=C(O)CCON=C3c1ccccc1c2c3cccc2
InChi:	InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)
Synonyms:	3-(9H-fluoren-9-ylideneaminooxy)propanoic acid
Definition date:	2009-04-06
Last modified:	2021-03-01
Identifier:	3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid

7BL

7BL
Name:	(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one
Formula:	C27 H40 O4
SMILES:	CC=[C@H]CC(=C/C1CC=CC=CCC(C=C(C(OC)CC=CC(CC(O1)=O)O)C)C)C
InChi:	InChI=1S/C27H40O4/c1-6-7-13-22(3)19-25-16-11-9-8-10-14-21(2)18-23(4)26(30-5)17-12-15-24(28)20-27(29)31-25/h6-12,15,18-19,21,24-26,28H,13-14,16-17,20H2,1-5H3/b7-6+,10-8+,11-9+,15-12+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1
Synonyms:	biselyngbyolide B
Definition date:	2015-03-16
Last modified:	2021-03-01
Release date:	2016-01-13
Identifier:	(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one

7BS

7BS
Name:	(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside
Formula:	C34 H52 O9
SMILES:	COC2CC=CC(OC1OC(C(C(C1O)OC)O)CO)CC(OC(CC=CC=CCC(C=C2C)C)[C@H]=C(C)C[C@H]=CC)=O
InChi:	InChI=1S/C34H52O9/c1-7-8-14-24(3)20-26-16-12-10-9-11-15-23(2)19-25(4)28(39-5)18-13-17-27(21-30(36)41-26)42-34-32(38)33(40-6)31(37)29(22-35)43-34/h7-13,17,19-20,23,26-29,31-35,37-38H,14-16,18,21-22H2,1-6H3/b8-7+,11-9+,12-10+,17-13+,24-20-,25-19+/t23-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1
Synonyms:	Biselyngbyaside
Definition date:	2015-02-27
Last modified:	2021-03-01
Release date:	2016-01-13
Identifier:	(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside

7BT

7BT
Name:	(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
Formula:	C20 H29 N O9
SMILES:	COc1cc(C=CC(=O)NCC[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1OC
InChi:	InChI=1S/C20H29NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h4-5,8-9,12,15,17-19,22,24-26H,6-7,10H2,1-3H3,(H,21,23)/b5-4-/t12-,15-,17+,18+,19-/m1/s1
Synonyms:	Laura237
Definition date:	2016-09-29
Last modified:	2021-03-01
Release date:	2017-05-31
Identifier:	(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

7CH

7CH
Name:	(2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
Formula:	C11 H13 N4 O6 P
SMILES:	O=P3(OCC4OC(n2c1ncnc(N)c1cc2)C(O)C4O3)O
InChi:	InChI=1S/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
Synonyms:	7-CH-cAMP
Definition date:	2013-12-16
Last modified:	2021-03-01
Release date:	2014-03-19
Identifier:	(2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide

7CY

7CY
Name:	(1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
Formula:	C11 H15 N5 O3
SMILES:	n1cnc2c(c1N)ncn2C3C(O)C(C(C3)CO)O
InChi:	InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
Synonyms:	Aristeromycin
Definition date:	2016-10-05
Last modified:	2021-03-01
Release date:	2016-10-19
Identifier:	(1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

7D4

7D4
Name:	[[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C10 H16 N5 O12 P3
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3CO
InChi:	InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1
Synonyms:	oxetanocin A triphosphate
Definition date:	2016-10-07
Last modified:	2021-03-01
Release date:	2016-11-16
Identifier:	[[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

7D5

7D5
Name:	[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H14 N5 O6 P
SMILES:	c1nc(c2c(n1)n(cn2)C3C(C(COP(O)(=O)O)O3)CO)N
InChi:	InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1
Synonyms:	oxetanocin A monophosphate
Definition date:	2016-10-07
Last modified:	2021-03-01
Release date:	2016-11-16
Identifier:	[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate

7DP

7DP
Name:	~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide
Formula:	C10 H13 N O3
SMILES:	CC(=O)NCCc1ccc(O)c(O)c1
InChi:	InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)
Synonyms:	N-acetyldopamine
Definition date:	2016-06-24
Last modified:	2021-03-01
Release date:	2017-07-05
Identifier:	~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide

J5K

J5K
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C20 H25 N5 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(N)nc3
InChi:	InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1
Synonyms:	D-Phe-Pro-p-aminopyridine
Definition date:	2019-01-31
Last modified:	2021-03-01
Release date:	2020-02-19
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide

J75

J75
Name:	4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide
Formula:	C18 H18 N6 O4 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CNc3ncnc(NCc2ccccc2)c3[N+]([O-])=O
InChi:	InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
Synonyms:	4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
Definition date:	2010-04-22
Last modified:	2021-03-01
Identifier:	4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide

J8D

J8D
Name:	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Formula:	C16 H12 O6
SMILES:	COc1c(O)cc(cc1)C=3Oc2cc(O)cc(c2C(C=3)=O)O
InChi:	InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Synonyms:	diosmetin
Definition date:	2018-08-22
Last modified:	2021-03-01
Release date:	2019-01-23
Identifier:	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one

J8G

J8G
Name:	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
Formula:	C16 H12 O7
SMILES:	c3c(c2C(C(=C(c1cc(c(O)cc1)O)Oc2cc3OC)O)=O)O
InChi:	InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
Synonyms:	rhamnetin
Definition date:	2018-08-22
Last modified:	2021-03-01
Release date:	2019-01-23
Identifier:	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one

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